methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate

C21H20N4O3 — CID 109290743

IUPACmethyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnc(C(=O)Nc3ccc(C)cc3C)cn2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-4-9-17(14(2)10-13)25-20(26)18-11-23-19(12-22-18)24-16-7-5-15(6-8-16)21(27)28-3/h4-12H,1-3H3,(H,23,24)(H,25,26)
InChIKeyVBLASFNJAOAUTK-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.88
Rot. Bonds5

About methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate

methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate (PubChem CID 109290743) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
PubChem CID109290743
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnc(C(=O)Nc3ccc(C)cc3C)cn2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-4-9-17(14(2)10-13)25-20(26)18-11-23-19(12-22-18)24-16-7-5-15(6-8-16)21(27)28-3/h4-12H,1-3H3,(H,23,24)(H,25,26)
InChIKeyVBLASFNJAOAUTK-UHFFFAOYSA-N
XLogP3.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-5-(4-methoxyanilino)pyrazine-2-carboxamide
CID 109290725
methyl 4-[[5-[(2-methylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109289688
5-[4-(dimethylamino)anilino]-N-(2,4-dimethylphenyl)pyrazine-2-carboxamide
CID 109290744
N-(4-chloro-2-methylphenyl)-5-(4-methylanilino)pyrazine-2-carboxamide
CID 109290136
methyl 4-[[5-(4-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293630
methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109335692
methyl 4-[[6-[(4-chloro-2-methylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199430
N-(3,4-dimethoxyphenyl)-5-(2,4-dimethylanilino)pyrazine-2-carboxamide
CID 109290799
methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109289976
5-(2,5-dimethoxyanilino)-N-(2,4-dimethylphenyl)pyrazine-2-carboxamide
CID 109290731
methyl 4-[[5-[(2-ethoxyphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109293673
methyl 4-[[5-(propan-2-ylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109271303

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate (CID 109290743) is methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2cnc(C(=O)Nc3ccc(C)cc3C)cn2)cc1.
What is the InChIKey of methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate?
The InChIKey is VBLASFNJAOAUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-4-9-17(14(2)10-13)25-20(26)18-11-23-19(12-22-18)24-16-7-5-15(6-8-16)21(27)28-3/h4-12H,1-3H3,(H,23,24)(H,25,26).
What are the key properties of methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate?
methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 109290743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).